3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 1 0 0 0 0 0999 V2000
-6.1951 1.7558 0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -3.1631 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 1.6204 0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 1.7279 -0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3185 2.6957 1.1606 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3852 -1.9382 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 2.8060 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7040 -0.8460 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 -1.7773 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 -0.5954 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4776 -0.6227 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1892 -1.8682 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -3.0333 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6172 -3.1424 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 -0.6273 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -1.7844 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 0.5529 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 0.5367 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 -1.9337 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2974 -0.6256 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 0.5396 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 -0.7644 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 0.4709 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7556 0.7609 -0.5737 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8647 1.7565 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8268 -0.8504 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5068 1.7178 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 0.3950 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 1.6344 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2709 0.8888 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0165 0.3287 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7423 2.8082 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 -3.6630 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 1.5009 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1354 2.7381 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 -3.9221 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 -3.0102 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 -4.0024 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -3.3384 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6039 -2.6990 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6867 -1.3807 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 -0.8646 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4217 0.9964 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6365 0.7290 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5804 1.8991 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7589 0.1703 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 2.4357 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 2.2368 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 3.7850 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 -4.4787 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8316 -2.8910 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 -4.0598 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8569 1.4580 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 3.6492 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0954 -1.5985 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
2 33 1 0 0 0 0
3 17 1 0 0 0 0
3 47 1 0 0 0 0
4 21 1 0 0 0 0
4 48 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 27 2 0 0 0 0
8 31 1 0 0 0 0
8 55 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 25 1 0 0 0 0
19 22 2 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 30 1 0 0 0 0
24 43 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 34 2 0 0 0 0
32 35 2 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
34 35 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R)-3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
4.2 InChl
InChI=1S/C27H20O8/c1-10-8-12-9-11-6-7-14-19(16(11)23(30)17(12)27(33)35-10)25(32)20-21(26(14)34-2)24(31)18-13(22(20)29)4-3-5-15(18)28/h3-5,9-10,28,30,32H,6-8H2,1-2H3/t10-/m1/s1
4.3 InChlKey
VDBDMDLSSKXMLC-SNVBAGLBSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(C(=C3C(=C2)CCC4=C3C(=C5C(=C4OC)C(=O)C6=C(C5=O)C=CC=C6O)O)O)C(=O)O1
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
